Mrv2104 06072104302D          

 22 23  0  0  0  0            999 V2000
   -1.2053   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2053   -2.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -3.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -2.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -2.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -3.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053   -0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    1.1464    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2524    1.6314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5073    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    1.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    0.5695    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  3 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2  15   1  22  -1
M  END
> <DATABASE_ID>
PHUB001471

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)[C@H]1C\C(=C/C=[N+]2/CCC[C@H]2C([O-])=O)C=C(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11+/s2

> <INCHI_KEY>
RJIIQBYZGJSODH-WIBLRKLZNA-N

> <FORMULA>
C14H16N2O6

> <MOLECULAR_WEIGHT>
308.29

> <EXACT_MASS>
308.100836243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9757496935656045

> <JCHEM_AVERAGE_POLARIZABILITY>
29.483003214798877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-4.063257526295873

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.025372079581422

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0557610656876015

> <JCHEM_PKA_STRONGEST_BASIC>
1.26762195740052

> <JCHEM_POLAR_SURFACE_AREA>
129.77

> <JCHEM_REFRACTIVITY>
98.05339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$